Diethyl allylphosphonate
Product Information
Molecular Formula
C7H15O3P
Molecular Weight
178.17
Description
Diethyl allylphosphonate (CAS# 1067-87-4 ) is a useful research chemical.
Synonyms
3-Diethoxyphosphorylprop-1-ene; Phosphonic acid, 2-propenyl-, diethyl ester; ACMC-1BPRN; 2-Propenyl-phosphonic acid diethyl ester; Allylphosphonic acid diethyl; Diethyl (prop-2-en-1-yl)phosphonate; AKOS003600270; Phosphonic acid,P-2-propen-1-yl-, diethyl ester
IUPAC Name
3-diethoxyphosphorylprop-1-ene
SMILES
CCOP(=O)(CC=C)OCC
InChI
InChI=1S/C7H15O3P/c1-4-7-11(8,9-5-2)10-6-3/h4H,1,5-7H2,2-3H3
InChI Key
YPJHXRAHMUKXAE-UHFFFAOYSA-N
Boiling Point
46 °C0.35 mmHg (lit.)
Flash Point
106 °C
Purity
95 %
Density
1.035 g/cm3
Appearance
Clear colorless liquid
Refractive Index
1.43
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].
Computed Properties
XLogP3
0.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
178.07588133 g/mol
Monoisotopic Mass
178.07588133 g/mol
Topological Polar Surface Area
35.5Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
146
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
